2-[(9R)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-9-yl]acetic acid

Details

• Internal ID: 4aae0aa5-fad8-45bb-b82e-a5fe0a406a02
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: 2-[(9R)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-9-yl]acetic acid
• InChI: InChI=1S/C13H14N2O2/c16-13(17)8-11-9-4-1-2-5-10(9)14-12-6-3-7-15(11)12/h1-2,4-5,11H,3,6-8H2,(H,16,17)/t11-/m1/s1
• InChI Key: VLDUIJLXHYAIPZ-LLVKDONJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄N₂O₂
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.105527694 g/mol
• Topological Polar Surface Area (TPSA): 52.90 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9916	99.16%
Caco-2	+	0.7706	77.06%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7748	77.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9356	93.56%
OATP1B3 inhibitior	+	0.9432	94.32%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.7789	77.89%
P-glycoprotein inhibitior	-	0.9849	98.49%
P-glycoprotein substrate	-	0.7768	77.68%
CYP3A4 substrate	-	0.5206	52.06%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.7990	79.90%
CYP3A4 inhibition	-	0.7691	76.91%
CYP2C9 inhibition	-	0.8106	81.06%
CYP2C19 inhibition	-	0.9260	92.60%
CYP2D6 inhibition	-	0.8356	83.56%
CYP1A2 inhibition	+	0.5135	51.35%
CYP2C8 inhibition	-	0.7844	78.44%
CYP inhibitory promiscuity	-	0.9258	92.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9130	91.30%
Carcinogenicity (trinary)	Non-required	0.6662	66.62%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.5810	58.10%
Skin irritation	-	0.7646	76.46%
Skin corrosion	-	0.8812	88.12%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5458	54.58%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8546	85.46%
Respiratory toxicity	+	0.9111	91.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.8675	86.75%
Acute Oral Toxicity (c)	III	0.5607	56.07%
Estrogen receptor binding	-	0.8533	85.33%
Androgen receptor binding	-	0.5645	56.45%
Thyroid receptor binding	-	0.8138	81.38%
Glucocorticoid receptor binding	+	0.5457	54.57%
Aromatase binding	-	0.6765	67.65%
PPAR gamma	+	0.7577	75.77%
Honey bee toxicity	-	0.9659	96.59%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.5000	50.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.17%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.16%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.00%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.36%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	89.84%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.71%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.09%	99.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.94%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.20%	94.08%
CHEMBL5028	O14672	ADAM10	82.02%	97.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.42%	91.11%

Plants that contains it

• Peganum nigellastrum

Cross-Links

• PubChem: 162894581
• LOTUS: LTS0055665
• wikiData: Q105288315